تقرير
Orbital magnetization and Chern number in a supercell framework: Single k-point formula
| العنوان: | Orbital magnetization and Chern number in a supercell framework: Single k-point formula |
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| المؤلفون: | Ceresoli, D., Resta, R. |
| المصدر: | Phys. Rev. B 76, 012405 (2007) |
| سنة النشر: | 2007 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics |
| الوصف: | The key formula for computing the orbital magnetization of a crystalline system has been recently found [D. Ceresoli, T. Thonhauser, D. Vanderbilt, R. Resta, Phys. Rev. B {\bf 74}, 024408 (2006)]: it is given in terms of a Brillouin-zone integral, which is discretized on a reciprocal-space mesh for numerical implementation. We find here the single ${\bf k}$-point limit, useful for large enough supercells, and particularly in the framework of Car-Parrinello simulations for noncrystalline systems. We validate our formula on the test case of a crystalline system, where the supercell is chosen as a large multiple of the elementary cell. We also show that--somewhat counterintuitively--even the Chern number (in 2d) can be evaluated using a single Hamiltonian diagonalization. Comment: 4 pages, 3 figures; appendix added |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.76.012405 |
| URL الوصول: | http://arxiv.org/abs/0705.3771 |
| رقم الأكسشن: | edsarx.0705.3771 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.76.012405 |
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